1,3-benzodioxol-5-yl 2-(3,4-dimethylphenoxy)acetate

C17H16O5 — CID 7741611

IUPAC1,3-benzodioxol-5-yl 2-(3,4-dimethylphenoxy)acetate
SMILESCc1ccc(OCC(=O)Oc2ccc3c(c2)OCO3)cc1C
InChIInChI=1S/C17H16O5/c1-11-3-4-13(7-12(11)2)19-9-17(18)22-14-5-6-15-16(8-14)21-10-20-15/h3-8H,9-10H2,1-2H3
InChIKeyOMAWTRPKZWRAOX-UHFFFAOYSA-N
MW300.31 g/mol
LogP3.02
Rot. Bonds4

About 1,3-benzodioxol-5-yl 2-(3,4-dimethylphenoxy)acetate

1,3-benzodioxol-5-yl 2-(3,4-dimethylphenoxy)acetate (PubChem CID 7741611) has the molecular formula C17H16O5 and a molecular weight of 300.31 g/mol. Its IUPAC name is 1,3-benzodioxol-5-yl 2-(3,4-dimethylphenoxy)acetate.

Molecular Properties

Compound Name1,3-benzodioxol-5-yl 2-(3,4-dimethylphenoxy)acetate
PubChem CID7741611
Molecular FormulaC17H16O5
Molecular Weight300.31 g/mol
Exact Mass300.10
IUPAC Name1,3-benzodioxol-5-yl 2-(3,4-dimethylphenoxy)acetate
SMILESCc1ccc(OCC(=O)Oc2ccc3c(c2)OCO3)cc1C
InChIInChI=1S/C17H16O5/c1-11-3-4-13(7-12(11)2)19-9-17(18)22-14-5-6-15-16(8-14)21-10-20-15/h3-8H,9-10H2,1-2H3
InChIKeyOMAWTRPKZWRAOX-UHFFFAOYSA-N
XLogP3.02
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.31
LogP ≤ 53.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

1,3-benzodioxol-5-yl 2-(4-tert-butylphenoxy)acetate
CID 8766462
[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 2-(3,4-dimethylphenoxy)acetate
CID 2595943
(3,4-dimethylphenyl) 2-(4-chloro-3-methylphenoxy)acetate
CID 19167643
1,3-benzodioxol-5-yl 3-(1,3-benzodioxol-5-yloxy)propanoate
CID 155681715
butyl 2-(1,3-benzodioxol-5-yloxy)acetate
CID 54941607
(3,4-dimethylphenyl) 2-[4-(4-methylphenyl)phenoxy]acetate
CID 19180769
1,3-benzodioxol-5-yl 2-(2-chlorophenoxy)acetate
CID 8766455
1,3-benzodioxol-5-yl 2-(2-fluorophenoxy)acetate
CID 7913572
1,3-benzodioxol-5-yl 2-aminoacetate
CID 82112116
2-(1,3-benzodioxol-5-yloxy)-1-(4-methylphenyl)ethanone
CID 38114433
1,3-benzodioxol-5-yl 6-(1,3-benzodioxol-5-yloxy)hexanoate
CID 155681721
1,3-benzodioxol-5-yl 2-(2-phenylphenoxy)acetate
CID 8766460

Frequently Asked Questions

What is the IUPAC name of 1,3-benzodioxol-5-yl 2-(3,4-dimethylphenoxy)acetate?
The IUPAC name of 1,3-benzodioxol-5-yl 2-(3,4-dimethylphenoxy)acetate (CID 7741611) is 1,3-benzodioxol-5-yl 2-(3,4-dimethylphenoxy)acetate.
What is the SMILES notation for 1,3-benzodioxol-5-yl 2-(3,4-dimethylphenoxy)acetate?
The canonical SMILES for 1,3-benzodioxol-5-yl 2-(3,4-dimethylphenoxy)acetate is Cc1ccc(OCC(=O)Oc2ccc3c(c2)OCO3)cc1C.
What is the InChIKey of 1,3-benzodioxol-5-yl 2-(3,4-dimethylphenoxy)acetate?
The InChIKey is OMAWTRPKZWRAOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16O5/c1-11-3-4-13(7-12(11)2)19-9-17(18)22-14-5-6-15-16(8-14)21-10-20-15/h3-8H,9-10H2,1-2H3.
What are the key properties of 1,3-benzodioxol-5-yl 2-(3,4-dimethylphenoxy)acetate?
1,3-benzodioxol-5-yl 2-(3,4-dimethylphenoxy)acetate has a molecular weight of 300.31 g/mol, XLogP of 3.02, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-benzodioxol-5-yl 2-(3,4-dimethylphenoxy)acetate is sourced from PubChem (CID 7741611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).